sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate

C15H11INNaO3 — CID 23711012

IUPACsodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(I)cc1.[Na+]
InChIInChI=1S/C15H12INO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
InChIKeyNGVXOUGERUKJJY-UHFFFAOYSA-M
MW403.15 g/mol
LogP-1.60
Rot. Bonds4

About sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate

sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate (PubChem CID 23711012) has the molecular formula C15H11INNaO3 and a molecular weight of 403.15 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
PubChem CID23711012
Molecular FormulaC15H11INNaO3
Molecular Weight403.15 g/mol
Exact Mass402.97
IUPAC Namesodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(I)cc1.[Na+]
InChIInChI=1S/C15H12INO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
InChIKeyNGVXOUGERUKJJY-UHFFFAOYSA-M
XLogP-1.60
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
CID 53396336
CID 53396336
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
CID 23711005
sodium 2-[2-amino-3-(4-bromobenzoyl)-5-fluorophenyl]acetate
CID 23711006
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid
CID 13408278
bis[4-(4-iodobenzoyl)phenyl]methanone
CID 22494471
2-[2-amino-3-(2-chlorobenzoyl)phenyl]acetic acid
CID 13408189
(2-amino-3-methylphenyl)-(4-methylphenyl)methanone
CID 22285788

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate (CID 23711012) is sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(I)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate?
The InChIKey is NGVXOUGERUKJJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12INO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate?
sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate has a molecular weight of 403.15 g/mol, XLogP of -1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate is sourced from PubChem (CID 23711012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).